| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2230062
Max Phase: Preclinical
Molecular Formula: C18H18N4O4
Molecular Weight: 354.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(/C=N/CCCC/N=C/c2cccc([N+](=O)[O-])c2)c1
Standard InChI: InChI=1S/C18H18N4O4/c23-21(24)17-7-3-5-15(11-17)13-19-9-1-2-10-20-14-16-6-4-8-18(12-16)22(25)26/h3-8,11-14H,1-2,9-10H2/b19-13+,20-14+
Standard InChI Key: FYFMDWSRQXZRIG-IWGRKNQJSA-N
Associated Targets(non-human)
Macrophomina phaseolina 474 Activities
Athelia rolfsii 768 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 354.37 | Molecular Weight (Monoisotopic): 354.1328 | AlogP: 3.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 111.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.24 | CX LogP: 4.13 | CX LogD: 4.10 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: -0.76 |
References
| 1. Aggarwal N, Kumar R, Dureja P, Rawat DS.. (2009) Schiff bases as potential fungicides and nitrification inhibitors., 57 (18): [PMID:19702271] [10.1021/jf902035w] |
Source
Source(1):